N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-1-benzofuran-2-carboxamide

C23H18FN5O3 — CID 42391364

IUPACN-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-1-benzofuran-2-carboxamide
SMILESO=C(NCCn1ncc2c(=O)n(Cc3ccccc3F)cnc21)c1cc2ccccc2o1
InChIInChI=1S/C23H18FN5O3/c24-18-7-3-1-6-16(18)13-28-14-26-21-17(23(28)31)12-27-29(21)10-9-25-22(30)20-11-15-5-2-4-8-19(15)32-20/h1-8,11-12,14H,9-10,13H2,(H,25,30)
InChIKeyXKEQGGSBKSEZJG-UHFFFAOYSA-N
MW431.43 g/mol
LogP2.96
Rot. Bonds6

About N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-1-benzofuran-2-carboxamide

N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-1-benzofuran-2-carboxamide (PubChem CID 42391364) has the molecular formula C23H18FN5O3 and a molecular weight of 431.43 g/mol. Its IUPAC name is N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-1-benzofuran-2-carboxamide
PubChem CID42391364
Molecular FormulaC23H18FN5O3
Molecular Weight431.43 g/mol
Exact Mass431.14
IUPAC NameN-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-1-benzofuran-2-carboxamide
SMILESO=C(NCCn1ncc2c(=O)n(Cc3ccccc3F)cnc21)c1cc2ccccc2o1
InChIInChI=1S/C23H18FN5O3/c24-18-7-3-1-6-16(18)13-28-14-26-21-17(23(28)31)12-27-29(21)10-9-25-22(30)20-11-15-5-2-4-8-19(15)32-20/h1-8,11-12,14H,9-10,13H2,(H,25,30)
InChIKeyXKEQGGSBKSEZJG-UHFFFAOYSA-N
XLogP2.96
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-1-benzofuran-2-carboxamide (CID 42391364) is N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-1-benzofuran-2-carboxamide is O=C(NCCn1ncc2c(=O)n(Cc3ccccc3F)cnc21)c1cc2ccccc2o1.
What is the InChIKey of N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-1-benzofuran-2-carboxamide?
The InChIKey is XKEQGGSBKSEZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O3/c24-18-7-3-1-6-16(18)13-28-14-26-21-17(23(28)31)12-27-29(21)10-9-25-22(30)20-11-15-5-2-4-8-19(15)32-20/h1-8,11-12,14H,9-10,13H2,(H,25,30).
What are the key properties of N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-1-benzofuran-2-carboxamide?
N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-1-benzofuran-2-carboxamide has a molecular weight of 431.43 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 42391364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).